GENERAL INFO

Title: 000018294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -654.461483293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4138 -0.5874 -0.6408 0.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5506 -82.0006 -89.0685 -4.5169 -0.9491 -1.6462

JOB |

Energies

Energy Value Units
SCF Done: -654.461460767 Eh
Zero-point correction 0.335952 Eh
Thermal correction to Energy 0.354089 Eh
Thermal correction to Enthalpy 0.355034 Eh
Thermal correction to Gibbs Free Energy 0.286444 Eh
Sum of electronic and zero-point Energies -654.125509 Eh
Sum of electronic and thermal Energies -654.107371 Eh
Sum of electronic and thermal Enthalpies -654.106427 Eh
Sum of electronic and thermal Free Energies -654.175016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4295 -0.4732 0.7198 0.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3927 -81.7924 -89.5056 4.2663 -1.4916 0.5653

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